6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine

C16H16F3N5S2 — CID 23293979

IUPAC6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(C(F)(F)F)cn(C)c3cn2)n1
InChIInChI=1S/C16H16F3N5S2/c1-8(26-15-22-13(20)5-14(23-15)25-3)11-4-9-10(16(17,18)19)7-24(2)12(9)6-21-11/h4-8H,1-3H3,(H2,20,22,23)
InChIKeyIPAXEVUCFNFVKO-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.54
Rot. Bonds4

About 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine

6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine (PubChem CID 23293979) has the molecular formula C16H16F3N5S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
PubChem CID23293979
Molecular FormulaC16H16F3N5S2
Molecular Weight399.47 g/mol
Exact Mass399.08
IUPAC Name6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(C(F)(F)F)cn(C)c3cn2)n1
InChIInChI=1S/C16H16F3N5S2/c1-8(26-15-22-13(20)5-14(23-15)25-3)11-4-9-10(16(17,18)19)7-24(2)12(9)6-21-11/h4-8H,1-3H3,(H2,20,22,23)
InChIKeyIPAXEVUCFNFVKO-UHFFFAOYSA-N
XLogP4.54
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine (CID 23293979) is 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine is CSc1cc(N)nc(SC(C)c2cc3c(C(F)(F)F)cn(C)c3cn2)n1.
What is the InChIKey of 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
The InChIKey is IPAXEVUCFNFVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S2/c1-8(26-15-22-13(20)5-14(23-15)25-3)11-4-9-10(16(17,18)19)7-24(2)12(9)6-21-11/h4-8H,1-3H3,(H2,20,22,23).
What are the key properties of 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine has a molecular weight of 399.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-[1-[1-methyl-3-(trifluoromethyl)pyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 23293979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).